3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine hydrochloride

• ChemBase ID: 31656
• Molecular Formular: C10H18ClN3
• Molecular Mass: 215.72302
• Monoisotopic Mass: 215.11892527
• SMILES: n1(c(ncc1)C)CC1CNCCC1.Cl
• Canonical SMILES: Cc1nccn1CC1CCCNC1.Cl
• InChI: InChI=1S/C10H17N3.ClH/c1-9-12-5-6-13(9)8-10-3-2-4-11-7-10;/h5-6,10-11H,2-4,7-8H2,1H3;1H
• InChIKey: WVULDTGCJHSCTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[(2-methylimidazol-1-yl)methyl]piperidine hydrochloride
• Synonyms: 3-(2-Methyl-imidazol-1-ylmethyl)-piperidine hydrochloride

Database IDs

• MDL Number: MFCD11506597
• PubChem SID: 160994963
• PubChem CID: 46736526

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.8962698
• LogD (pH = 7.4): -2.6586442
• Log P: 0.34743226
• Molar Refractivity: 53.2258 cm^3
• Polarizability: 20.672531 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false